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Property-Based Approaches to Design Rules for Reduced Toxicity

Part 9. Designing Safer Chemicals

  1. Adelina Voutchkova,
  2. Jakub Kostal,
  3. Paul Anastas

Published Online: 15 APR 2012

DOI: 10.1002/9783527628698.hgc107

Handbook of Green Chemistry

Handbook of Green Chemistry

How to Cite

Voutchkova, A., Kostal, J. and Anastas, P. 2012. Property-Based Approaches to Design Rules for Reduced Toxicity. Handbook of Green Chemistry. 9:13:349–373.

Author Information

  1. Yale University, Department of Chemistry, New Haven, CT, USA

Publication History

  1. Published Online: 15 APR 2012


The sections in this article are

  • Possible Approaches to Systematic Design Guidelines for Reduced Toxicity
  • Analogy with Medicinal Chemistry
  • Do Chemicals with Similar Toxicity Profiles Have Similar Physical/Chemical Properties?
  • Proposed Design Guidelines for Reduced Human Toxicity
    • Considerations for Reducing Human Absorption
      • Example: Reducing Carcinogenicity by Decreasing Oral Bioavailability
  • Using Property Guidelines to Design for Reducing Acute Aquatic Toxicity
  • Predicting the Physicochemical Properties and Attributes Needed for Developing Design Rules
    • Solvent-Related Properties
      • Hydrophobicity
      • Solubility
      • pKa
    • Electronic Properties
      • Orbital Energies
      • Molecular Dipole Moment and Polarizability
      • Molecular Surface Area
  • Conclusion


  • design rules;
  • property guidelines;
  • reduced toxicity;
  • safer chemicals;
  • green chemistry